Inclusion complex of fluconazole with β-cyclodextrins (β-CD) were investigated by applying NMR and molecular modelling methods.
The thermodynamic factors influencing the ability to polymerize of these three lactones and other cyclic diesters in the glycolide series were studied using molecular modelling methods.
Different start conformations have been considered based on different molecular modelling methods + a structure from the pdb.
The interaction mode of PT-linker-Fc (PLF) with TNFα was analyzed with computer-guided molecular modeling method.
The potential anti-SARS (severe acute respiratory syndrome) activity of the POMs [α-PTi2W10O40]7− isomers was investigated in this paper by molecular modeling method.
Here, the need of a molecular modeling method, that can access the time scale of this process with real dynamics on atomistic scale, is essential to understand the mechanism of protein binding and the driving forces for the binding.
The key binding amino acid of BAFF interacting with its receptor TACI (trans-membrane activator and calcium modulator and cyclophilin ligand interactor) was analyzed based on the computer-guided molecular modeling method.
The model incorporates the molecular structures of the nanoparticle, polyimide, and interfacial regions, which are determined using a molecular modeling method that involves coarse-grained and reverse-mapping techniques.
The molecular modeling method we describe will prove useful to examine e. g. the variability of the recognition for the same p/MHC complex by different TCRs.
Information on compound synthesis, chemical data, and the molecular modeling method, detailed results, the experimental procedures for SPR, DNA-binding activity/EMSA, immunoprecipitation and immunoblotting, and Cyquant cell proliferation assays.
